LAMMPS (10 Sep 2025)
# Initialization
units           metal
boundary        p p p
atom_style      full
processors      * * 1     # domain decomposition over x and y
read_data       ./3Lgold_1Lmos2.data
Reading data file ...
  orthogonal box = (0.52363376 0.3023078 0) to (59.415066 34.303292 100)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  1590 atoms
  reading velocities ...
  1590 velocities
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     0 = max # of 1-2 neighbors
     0 = max # of 1-3 neighbors
     0 = max # of 1-4 neighbors
     1 = max # of special neighbors
  special bonds CPU = 0.002 seconds
  read_data CPU = 0.043 seconds
mass            1 196.96657  # gold          mass (g/mole)
mass            2 32.065     # sulfur        mass (g/mole)
mass            3 95.95      # molybdenum    mass (g/mole)
mass            4 32.065     # sulfur        mass (g/mole)
# Separate atom groups
group           gold type 1
864 atoms in group gold
group           mos2 type 2 3 4
726 atoms in group mos2
######################## Potential defition ##############################
# Interlayer potential
pair_style  hybrid/overlay eam  sw/mod saip/metal/tmd 16.0 1
####################################################################
pair_coeff      1 1 eam  ./Au_u3.eam
Reading eam potential file ./Au_u3.eam with DATE: 2007-06-11
pair_coeff      * * sw/mod tmd.sw.mod NULL S Mo S
Reading sw potential file tmd.sw.mod with DATE: 2018-03-26
pair_coeff      * * saip/metal/tmd ./TMDAu.SAIP Au S Mo S
Reading saip/metal/tmd potential file ./TMDAu.SAIP with DATE: 2025-04-04
####################################################################
# Calculate pair energy
compute         0 all pair eam
compute         1 all pair sw/mod
compute         2 all pair saip/metal/tmd
variable        EAM   equal c_0
variable        SWMOD equal c_1
variable        SAIP  equal c_2
############# Output ##############
thermo_style    custom step etotal pe ke v_EAM v_SWMOD v_SAIP temp
thermo          100
thermo_modify   lost error

velocity        all set 0.0 0.0 0.0
velocity 	    mos2 create 300.0 4928459 mom yes rot yes dist gaussian
velocity 	    gold create 300.0 4928459 mom yes rot yes dist gaussian

fix             intsub gold nve
fix             intrib mos2 nve

timestep        1e-3
run		1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- ilp/graphene/hbn potential doi:10.1021/acs.nanolett.8b02848
@Article{Ouyang2018
 author = {W. Ouyang and D. Mandelli and M. Urbakh and O. Hod},
 title = {Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials},
 journal = {Nano Letters},
 volume =  18,
 pages =   6009,
 year =    2018,
}

- ilp/tmd potential doi:10.1021/acs.jctc.1c00782
@Article{Ouyang2021
  author = {W. Ouyang and R. Sofer and X. Gao and J. Hermann and
    A. Tkatchenko and L. Kronik and M. Urbakh and O. Hod},
  title = {Anisotropic Interlayer Force Field for Transition
    Metal Dichalcogenides: The Case of Molybdenum Disulfide},
  journal = {J.~Chem.\ Theory Comput.},
 volume   = 17,
 pages    = {7237--7245}
 year     = 2021,
}

- saip/metal/tmd potential doi.org/10.1002/advs.202415884
@Article{Ouyang2021
 author = {Y. Yao, Y. Song, B. Wu, S. Scherb, S. Huang, A. Hinaut, T. Glatzel, E. Meyer, Z. Liu, and W. Ouyang},
 title = {Unraveling the Interfacial Properties of Twisted Single-Crystal Au(111)/MoS2 Heterostructures: A Pathway to Robust Superlubricity},
 journal = {Adv. Sci.},
 volume =  12,
 pages =   {2415884}
 year =    2025,
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 18
  ghost atom cutoff = 18
  binsize = 9, bins = 7 4 12
  5 neighbor lists, perpetual/occasional/extra = 5 0 0
  (1) pair eam, perpetual, skip from (5)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (2) pair sw/mod, perpetual, skip from (4)
      attributes: full, newton on
      pair build: skip
      stencil: none
      bin: none
  (3) pair saip/metal/tmd, perpetual
      attributes: full, newton on, ghost, cut 18
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (4) neighbor class addition, perpetual, copy from (3)
      attributes: full, newton on
      pair build: copy
      stencil: none
      bin: none
  (5) neighbor class addition, perpetual, half/full from (4)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 36.31 | 36.31 | 36.31 Mbytes
   Step         TotEng         PotEng         KinEng         v_EAM         v_SWMOD         v_SAIP          Temp     
         0  -4094.783      -4156.3625      61.579533     -3200.3073     -897.8971      -58.158136      299.8112     
       100  -4094.7686     -4117.4877      22.71912      -3175.3866     -884.85097     -57.25016       110.61218    
       200  -4094.7717     -4125.4148      30.643106     -3183.1956     -884.8818      -57.337423      149.19156    
       300  -4094.7681     -4127.9027      33.134528     -3186.359      -883.41654     -58.127078      161.3215     
       400  -4094.7722     -4126.5176      31.745428     -3182.8465     -885.26606     -58.405041      154.55841    
       500  -4094.7701     -4127.6359      32.865884     -3184.0679     -884.73218     -58.835847      160.01356    
       600  -4094.7721     -4128.7852      34.013058     -3183.4466     -885.94185     -59.396778      165.59879    
       700  -4094.768      -4125.8024      31.034423     -3183.589      -882.00781     -60.2056        151.09675    
       800  -4094.7702     -4127.4862      32.715987     -3182.9462     -883.47351     -61.066547      159.28376    
       900  -4094.7696     -4126.9742      32.204602     -3182.4139     -883.06824     -61.492096      156.79399    
      1000  -4094.7701     -4127.507       32.736928     -3182.2687     -883.48512     -61.75318       159.38571    
Loop time of 99.4509 on 1 procs for 1000 steps with 1590 atoms

Performance: 0.869 ns/day, 27.625 hours/ns, 10.055 timesteps/s, 15.988 katom-step/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.395     | 99.395     | 99.395     |   0.0 | 99.94
Bond    | 9.0611e-05 | 9.0611e-05 | 9.0611e-05 |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017015   | 0.017015   | 0.017015   |   0.0 |  0.02
Output  | 0.00043061 | 0.00043061 | 0.00043061 |   0.0 |  0.00
Modify  | 0.027927   | 0.027927   | 0.027927   |   0.0 |  0.03
Other   |            | 0.01061    |            |       |  0.01

Nlocal:           1590 ave        1590 max        1590 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3704 ave        3704 max        3704 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.17592e+06 ave 1.17592e+06 max 1.17592e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1175920
Ave neighs/atom = 739.57233
Ave special neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:01:39
